2-acetamido-2-[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]propanedioic acid

Systemtic Name: 2-acetamido-2-[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]propanedioic acid Openeye Name: 2-acetamido-2-[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]propanedioic acid CAS Name: 2-acetamido-2-[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]propanedioic acid IUPAC Name: 2-acetamido-2-[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]propanedioic acid Traditional Name: 2-acetamido-2-[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]malonic acid Formula: C21H15FN4O5 MolecularWeight: 422.366003

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C1=NC2=C(C=C(C=C2)C#N)C(=NC1)C3=CC=CC=C3F)(C(=O)O)C(=O)O

Isomeric SMILES

CC(=O)NC(C1=NC2=C(C=C(C=C2)C#N)C(=NC1)C3=CC=CC=C3F)(C(=O)O)C(=O)O

InChI

InChI=1S/C21H15FN4O5/c1-11(27)26-21(19(28)29,20(30)31)17-10-24-18(13-4-2-3-5-15(13)22)14-8-12(9-23)6-7-16(14)25-17/h2-8H,10H2,1H3,(H,26,27)(H,28,29)(H,30,31)